DFT study on Pt(II)-catalyzed tandem reaction of propargylic ester

The mechanism of Pt(II)-catalyzed tandem reaction of propargylic ester has been studied using DFT calculations. Solvent effect on the reaction was explored using calculations that included a polarizable continuum model (PCM) for the solvent of toluene. Our theoretical calculations provide a mechanistic detail about the tandem reaction. Our calculated results suggest that the four-membered ring has been formed in IM3, which is different with intermediates state (III) proposed by She et al. The four-membered ring opening is the rate-determining step with a barrier of 18.31 kcal/mol. The computational results are consistent with the experimental observations of She et al.

DFT study on Pt(II)-catalyzed tandem reaction of propargylic ester.Highlights► Our calculations provide a mechanistic detail about the tandem reaction of propargylic ester. ► The four-membered ring has been formed in IM3. ► The four-membered ring opening is the rate-determining step.